# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' test in F-43m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 373.59 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.6914 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, z' '-y, -x, z' 'y, -x, -z' '-y, x, -z' 'x, z, y' '-x, z, -y' '-x, -z, y' 'x, -z, -y' 'z, y, x' 'z, -y, -x' '-z, y, -x' '-z, -y, x' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' 'z, x+1/2, y+1/2' 'z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' 'y, z+1/2, x+1/2' '-y, z+1/2, -x+1/2' 'y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' 'y, x+1/2, z+1/2' '-y, -x+1/2, z+1/2' 'y, -x+1/2, -z+1/2' '-y, x+1/2, -z+1/2' 'x, z+1/2, y+1/2' '-x, z+1/2, -y+1/2' '-x, -z+1/2, y+1/2' 'x, -z+1/2, -y+1/2' 'z, y+1/2, x+1/2' 'z, -y+1/2, -x+1/2' '-z, y+1/2, -x+1/2' '-z, -y+1/2, x+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, -y, -z+1/2' 'z+1/2, x, y+1/2' 'z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' 'y+1/2, z, x+1/2' '-y+1/2, z, -x+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' 'y+1/2, x, z+1/2' '-y+1/2, -x, z+1/2' 'y+1/2, -x, -z+1/2' '-y+1/2, x, -z+1/2' 'x+1/2, z, y+1/2' '-x+1/2, z, -y+1/2' '-x+1/2, -z, y+1/2' 'x+1/2, -z, -y+1/2' 'z+1/2, y, x+1/2' 'z+1/2, -y, -x+1/2' '-z+1/2, y, -x+1/2' '-z+1/2, -y, x+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'z+1/2, x+1/2, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' 'y+1/2, z+1/2, x' '-y+1/2, z+1/2, -x' 'y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' 'y+1/2, x+1/2, z' '-y+1/2, -x+1/2, z' 'y+1/2, -x+1/2, -z' '-y+1/2, x+1/2, -z' 'x+1/2, z+1/2, y' '-x+1/2, z+1/2, -y' '-x+1/2, -z+1/2, y' 'x+1/2, -z+1/2, -y' 'z+1/2, y+1/2, x' 'z+1/2, -y+1/2, -x' '-z+1/2, y+1/2, -x' '-z+1/2, -y+1/2, x' _cell_length_a 10.1609 _cell_length_b 10.1609 _cell_length_c 10.1609 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status -1 1 1 5355.68 5326.95 90.80 o 1 1 1 5300.37 5175.57 87.72 o 0 0 2 57884.94 59097.30 1071.52 o -2 2 2 139567.59 141294.98 1682.00 o 0 2 2 85009.06 83713.84 918.88 o 2 2 2 134979.70 136035.70 1474.84 o -1 1 3 8046.74 8614.69 77.90 o 1 1 3 7957.82 8664.98 78.37 o -3 3 3 1275.32 1428.98 41.74 o -1 3 3 4933.74 5496.11 58.71 o 1 3 3 4792.73 5395.40 42.48 o 3 3 3 1178.26 1291.26 19.32 o 0 0 4 103622.05 103055.70 2002.00 o -2 2 4 42295.96 42090.17 304.29 o 0 2 4 23421.45 22989.13 140.43 o 2 2 4 40141.41 39749.54 269.91 o -4 4 4 34045.58 33780.44 487.89 o -2 4 4 28016.93 27974.69 269.16 o 0 4 4 89202.85 88529.21 886.94 o 2 4 4 26978.70 27072.73 194.35 o 4 4 4 33003.65 32600.90 401.20 o -1 1 5 10843.68 11336.27 127.29 o 1 1 5 11178.53 11559.50 116.04 o -3 3 5 247.80 212.20 9.06 o -1 3 5 2255.42 2371.52 19.82 o 1 3 5 2005.35 2132.39 18.09 o 3 3 5 309.71 235.50 7.36 o -5 5 5 2934.48 2565.59 44.76 o -3 5 5 1894.62 2190.49 33.07 o -1 5 5 4276.33 4324.99 53.34 o 1 5 5 4735.89 4668.37 42.09 o 3 5 5 1566.69 1836.86 17.12 o 5 5 5 3431.66 2933.36 44.08 o 0 0 6 3859.94 3539.43 85.35 o -2 2 6 25903.44 26012.71 220.19 o 0 2 6 33875.83 33591.24 250.54 o 2 2 6 26542.06 26629.08 236.13 o -4 4 6 5528.88 5460.39 71.22 o -2 4 6 27346.64 27025.68 172.25 o 0 4 6 16764.62 16390.85 106.05 o 2 4 6 27938.93 27686.61 139.14 o 4 4 6 5981.18 6072.15 56.15 o -6 6 6 2440.07 2462.83 100.92 o -4 6 6 10463.79 10310.27 61.95 o -2 6 6 11467.27 11113.65 114.40 o 0 6 6 30046.07 29385.90 255.39 o 2 6 6 11095.26 10963.83 113.27 o 4 6 6 10421.51 10406.37 66.74 o 6 6 6 2191.47 2369.06 79.68 o -1 1 7 430.98 436.84 10.66 o 1 1 7 427.07 427.02 8.38 o -3 3 7 1572.58 1467.14 18.62 o -1 3 7 180.31 168.10 6.40 o 1 3 7 309.36 269.45 5.99 o 3 3 7 1950.87 1820.44 19.87 o -5 5 7 549.21 742.87 12.42 o -3 5 7 88.49 63.79 9.07 o -1 5 7 701.35 774.50 9.13 o 1 5 7 549.21 622.39 8.19 o 3 5 7 206.76 140.80 8.46 o 5 5 7 322.87 483.92 11.57 o -7 7 7 415.07 376.19 40.73 o -5 7 7 38.99 70.70 15.25 o -3 7 7 249.73 329.79 13.19 o -1 7 7 217.45 279.94 11.04 o 1 7 7 115.74 135.39 10.90 o 3 7 7 146.57 221.65 11.05 o 5 7 7 65.48 56.33 16.22 o 7 7 7 571.35 479.02 26.36 o 0 0 8 24907.70 25021.60 416.48 o -2 2 8 11935.59 11971.07 127.75 o 0 2 8 12834.90 12475.46 109.58 o 2 2 8 13061.07 12951.60 149.80 o -4 4 8 9979.05 9954.62 109.79 o -2 4 8 9424.01 9371.18 68.60 o 0 4 8 15054.60 14964.87 80.67 o 2 4 8 10048.71 9993.66 57.31 o 4 4 8 10103.21 10140.23 76.66 o -6 6 8 4553.57 4625.84 57.11 o -4 6 8 4091.63 4110.07 45.88 o -2 6 8 6920.51 6801.97 67.10 o 0 6 8 4516.84 4484.20 44.24 o 2 6 8 6715.82 6717.55 42.19 o 4 6 8 3971.37 4070.66 37.75 o 6 6 8 4710.35 4812.21 41.30 o -8 8 8 1165.13 1282.05 35.09 o -6 8 8 1897.53 1947.36 21.82 o -4 8 8 3861.82 3725.27 58.31 o -2 8 8 4453.70 4407.66 42.91 o 0 8 8 4688.23 4596.65 43.18 o 2 8 8 4043.38 3989.52 48.57 o 4 8 8 3485.78 3449.95 29.38 o 6 8 8 2036.78 2121.50 24.61 o 8 8 8 1282.85 1386.10 35.31 o -1 1 9 1230.13 1244.02 16.07 o 1 1 9 1564.90 1574.84 19.43 o -3 3 9 648.83 584.62 12.72 o -1 3 9 102.35 131.33 12.66 o 1 3 9 46.99 46.77 9.17 o 3 3 9 912.38 826.64 13.14 o -5 5 9 1007.75 905.10 15.70 o -3 5 9 430.89 553.66 10.45 o -1 5 9 494.47 503.32 8.58 o 1 5 9 773.98 751.70 9.23 o 3 5 9 263.30 352.33 8.50 o 5 5 9 1254.23 1140.36 16.40 o -7 7 9 308.75 291.63 18.44 o -5 7 9 555.82 635.04 11.21 o -3 7 9 402.78 440.87 10.15 o -1 7 9 479.40 526.62 10.13 o 1 7 9 292.46 334.22 9.62 o 3 7 9 320.74 372.00 9.93 o 5 7 9 426.58 500.44 12.99 o 7 7 9 416.48 374.74 15.98 o -7 9 9 93.02 70.63 24.45 o -5 9 9 256.98 249.86 15.95 o -3 9 9 392.06 464.72 20.11 o -1 9 9 296.46 250.82 15.17 o 1 9 9 379.95 341.99 20.10 o 3 9 9 230.68 246.21 18.13 o 5 9 9 385.18 354.07 16.47 o 7 9 9 92.89 74.56 23.03 o 0 0 10 5302.07 5304.89 75.58 o -2 2 10 4455.23 4470.18 43.28 o 0 2 10 12621.11 12411.22 97.19 o 2 2 10 4572.95 4523.68 38.55 o -4 4 10 2490.52 2525.91 26.42 o -2 4 10 6378.33 6391.07 42.63 o 0 4 10 1077.98 1115.50 14.70 o 2 4 10 6464.68 6493.56 37.73 o 4 4 10 2610.42 2641.94 23.51 o -6 6 10 1619.78 1657.97 20.58 o -4 6 10 5613.79 5614.45 33.99 o -2 6 10 1644.03 1660.53 18.16 o 0 6 10 4246.76 4299.64 31.73 o 2 6 10 1508.77 1531.84 15.91 o 4 6 10 5568.56 5564.94 34.91 o 6 6 10 1559.11 1563.37 22.55 o -6 8 10 1497.20 1518.42 18.62 o -4 8 10 914.05 896.03 17.10 o -2 8 10 2516.19 2495.36 35.51 o 0 8 10 1143.18 1175.92 19.82 o 2 8 10 2466.02 2481.88 27.84 o 4 8 10 937.12 979.32 18.02 o 6 8 10 1551.80 1572.04 15.58 o -4 10 10 1096.12 1171.85 27.90 o -2 10 10 756.83 757.87 26.70 o 0 10 10 2995.99 2969.50 64.74 o 2 10 10 740.24 807.62 31.88 o 4 10 10 1083.65 1157.49 27.76 o -1 1 11 973.20 989.57 15.33 o 1 1 11 805.32 796.38 14.73 o -3 3 11 332.45 341.21 14.08 o -1 3 11 83.76 56.56 11.27 o 1 3 11 148.92 128.88 10.29 o 3 3 11 228.15 227.96 13.85 o -5 5 11 1025.40 1081.80 21.45 o -3 5 11 323.00 301.45 10.45 o -1 5 11 311.47 329.56 11.60 o 1 5 11 148.09 133.12 15.11 o 3 5 11 404.94 375.56 10.66 o 5 5 11 880.30 882.87 18.07 o -5 7 11 286.64 258.22 12.42 o -3 7 11 271.54 246.60 12.15 o -1 7 11 72.71 13.80 15.07 o 1 7 11 152.55 96.74 12.97 o 3 7 11 278.68 267.06 11.15 o 5 7 11 365.53 321.39 14.44 o -3 9 11 204.59 208.52 16.80 o -1 9 11 507.25 527.92 19.19 o 1 9 11 451.02 469.57 15.14 o 3 9 11 283.22 256.87 12.95 o 0 0 12 4920.51 4840.88 91.87 o -2 2 12 2556.00 2567.61 30.49 o 0 2 12 2825.76 2848.11 24.02 o 2 2 12 2355.35 2304.58 29.72 o -4 4 12 2458.88 2451.47 24.99 o -2 4 12 1940.72 1967.95 18.36 o 0 4 12 2066.29 2111.94 25.85 o 2 4 12 1787.03 1816.48 17.05 o 4 4 12 2323.83 2338.36 23.14 o -6 6 12 1213.91 1216.69 30.73 o -4 6 12 1229.61 1271.35 14.75 o -2 6 12 1309.83 1309.54 17.58 o 0 6 12 816.31 865.05 13.44 o 2 6 12 1404.18 1446.31 17.46 o 4 6 12 1271.52 1324.26 15.32 o 6 6 12 1256.42 1275.64 30.46 o -2 8 12 980.63 1008.61 21.28 o 0 8 12 1230.88 1219.52 20.86 o 2 8 12 1080.21 1117.00 21.12 o -1 1 13 210.87 195.49 16.04 o 1 1 13 207.49 205.03 19.51 o -3 3 13 441.66 455.88 17.27 o -1 3 13 326.51 333.32 11.51 o 1 3 13 234.29 249.38 11.60 o 3 3 13 319.09 317.65 16.61 o -3 5 13 222.54 238.67 16.11 o -1 5 13 162.31 107.33 19.53 o 1 5 13 203.45 191.65 15.82 o 3 5 13 178.78 123.98 14.38 o 0 0 14 337.25 381.79 23.65 o -2 2 14 777.24 780.70 21.87 o 0 2 14 1515.12 1553.32 15.53 o 2 2 14 645.77 660.67 18.76 o -2 4 14 1383.83 1457.14 25.27 o 0 4 14 590.05 609.14 15.24 o 2 4 14 1302.53 1313.45 25.09 o